mirror of https://gitlab.com/QEF/q-e.git
527 lines
19 KiB
Plaintext
527 lines
19 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:22
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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EXX: setup a grid of 256 q-points centered on each k-point
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(set verbosity='high' to see the list)
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 40 40 15 362 362 76
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Max 41 41 16 366 366 77
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Sum 163 163 61 1459 1459 307
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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cutoff for Fock operator = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 186.58Mb
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Estimated total allocated dynamical RAM > 746.32Mb
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 8.08E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82340171 Ry
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Harris-Foulkes estimate = -15.83974535 Ry
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estimated scf accuracy < 0.06415815 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.02E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82634549 Ry
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Harris-Foulkes estimate = -15.82635422 Ry
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estimated scf accuracy < 0.00228095 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.85E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82644652 Ry
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Harris-Foulkes estimate = -15.82643410 Ry
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estimated scf accuracy < 0.00005000 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 2.4
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
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highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
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! total energy = -15.82645316 Ry
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Harris-Foulkes estimate = -15.82645297 Ry
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estimated scf accuracy < 0.00000025 Ry
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convergence has been achieved in 4 iterations
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.8 secs
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per-process dynamical memory: 18.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 10.0 secs
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total energy = -15.85191301 Ry
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Harris-Foulkes estimate = -15.85196822 Ry
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estimated scf accuracy < 0.00024429 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.05E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 14.9 secs
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total energy = -15.85190396 Ry
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Harris-Foulkes estimate = -15.85192654 Ry
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estimated scf accuracy < 0.00000883 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.10E-07, avg # of iterations = 1.5
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total cpu time spent up to now is 19.1 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.8241 4.1752 5.4873 5.4873 9.2769 9.6494 9.6494 11.7540
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1842 2.3192 4.3380 4.5263 8.7701 10.5442 11.2813 11.6675
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.9042 0.3351 2.8775 3.2989 7.9231 9.6303 13.0123 13.3129
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.1037 -1.8995 1.9922 2.7464 7.4530 8.5724 15.5000 15.5895
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.5670 0.6799 3.3197 4.9185 9.4724 10.4375 10.6263 13.3453
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.4010 -0.7385 2.1595 3.6889 9.5662 10.3144 11.9570 12.9466
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8954 -2.0231 1.3038 2.5282 9.0262 11.0919 12.2464 14.5960
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.5191 -1.6823 1.3939 3.6565 8.5072 12.4029 12.4548 14.0790
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-6.0093 -0.8418 4.5503 4.5503 8.4154 10.2213 10.2213 14.9660
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1436 -1.7953 3.3510 4.0290 8.9117 10.2906 10.9144 14.5019
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highest occupied, lowest unoccupied level (ev): 5.4873 7.4530
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! total energy = -15.85189333 Ry
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Harris-Foulkes estimate = -15.85190457 Ry
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estimated scf accuracy < 0.00000017 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.85213833 Ry
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Harris-Foulkes estimate = -15.85214957 Ry
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est. exchange err (dexx) = 0.00024500 Ry
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- averaged Fock potential = 1.75806716 Ry
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+ Fock energy = -0.88222558 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 20.3 secs
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per-process dynamical memory: 18.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.10E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 25.7 secs
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total energy = -15.85219019 Ry
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Harris-Foulkes estimate = -15.85217601 Ry
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estimated scf accuracy < 0.00001073 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.34E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 29.4 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.8128 4.1582 5.4605 5.4605 9.2965 9.6670 9.6670 11.7749
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1744 2.3096 4.3205 4.5082 8.7874 10.5614 11.2909 11.6794
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.8982 0.3281 2.8688 3.2862 7.9451 9.6489 13.0202 13.3197
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.1017 -1.9029 1.9875 2.7353 7.4775 8.5907 15.5079 15.5965
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.5592 0.6761 3.3092 4.8943 9.4928 10.4561 10.6337 13.3595
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.3964 -0.7409 2.1560 3.6740 9.5814 10.3281 11.9708 12.9522
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8954 -2.0255 1.3058 2.5208 9.0430 11.1000 12.2604 14.6061
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.5189 -1.6823 1.3951 3.6411 8.5297 12.4066 12.4675 14.0901
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-6.0042 -0.8407 4.5292 4.5292 8.4405 10.2374 10.2374 14.9850
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1409 -1.7911 3.3392 4.0107 8.9315 10.3035 10.9279 14.5129
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highest occupied, lowest unoccupied level (ev): 5.4605 7.4775
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! total energy = -15.85219219 Ry
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Harris-Foulkes estimate = -15.85219094 Ry
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estimated scf accuracy < 0.00000023 Ry
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convergence has been achieved in 2 iterations
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total energy = -15.85219752 Ry
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Harris-Foulkes estimate = -15.85219626 Ry
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est. exchange err (dexx) = 0.00000533 Ry
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- averaged Fock potential = 1.76540529 Ry
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+ Fock energy = -0.88318504 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 30.6 secs
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per-process dynamical memory: 18.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.34E-07, avg # of iterations = 1.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.81E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 38.7 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.8114 4.1551 5.4567 5.4567 9.2985 9.6698 9.6698 11.7773
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1732 2.3079 4.3181 4.5049 8.7897 10.5638 11.2926 11.6813
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.8976 0.3267 2.8673 3.2847 7.9482 9.6517 13.0209 13.3207
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.1016 -1.9038 1.9867 2.7340 7.4808 8.5936 15.5091 15.5972
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.5583 0.6753 3.3074 4.8909 9.4954 10.4593 10.6345 13.3613
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.3959 -0.7415 2.1555 3.6714 9.5838 10.3304 11.9727 12.9527
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8957 -2.0262 1.3062 2.5196 9.0457 11.1011 12.2622 14.6076
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.5192 -1.6825 1.3953 3.6391 8.5327 12.4066 12.4695 14.0916
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-6.0038 -0.8407 4.5265 4.5265 8.4431 10.2399 10.2399 14.9876
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1407 -1.7906 3.3370 4.0082 8.9340 10.3054 10.9304 14.5145
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highest occupied, lowest unoccupied level (ev): 5.4567 7.4808
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! total energy = -15.85220246 Ry
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Harris-Foulkes estimate = -15.85219824 Ry
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estimated scf accuracy < 0.00000023 Ry
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|
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convergence has been achieved in 1 iterations
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!! total energy = -15.85220259 Ry
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Harris-Foulkes estimate = -15.85219837 Ry
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est. exchange err (dexx) = 0.00000013 Ry
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- averaged Fock potential = 1.76652213 Ry
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+ Fock energy = -0.88333721 Ry
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EXX self-consistency reached
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Writing output data file silicon.save
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|
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init_run : 0.01s CPU 0.02s WALL ( 1 calls)
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|
electrons : 24.14s CPU 35.68s WALL ( 4 calls)
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|
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|
Called by init_run:
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|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 24.10s CPU 35.62s WALL ( 12 calls)
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|
sum_band : 0.02s CPU 0.03s WALL ( 12 calls)
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|
v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
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|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 320 calls)
|
|
cegterg : 24.09s CPU 35.61s WALL ( 120 calls)
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|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 24.01s CPU 35.49s WALL ( 366 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
|
|
cdiaghg : 0.05s CPU 0.08s WALL ( 306 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.10s CPU 0.12s WALL ( 366 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 366 calls)
|
|
vloc_psi : 0.08s CPU 0.10s WALL ( 366 calls)
|
|
add_vuspsi : 0.01s CPU 0.00s WALL ( 366 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 436 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 129 calls)
|
|
fftw : 0.09s CPU 0.11s WALL ( 5816 calls)
|
|
fftc : 17.30s CPU 27.42s WALL ( 778240 calls)
|
|
fftcw : 0.05s CPU 0.11s WALL ( 3200 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 10.62s CPU 19.05s WALL ( 787385 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.16s CPU 0.24s WALL ( 4 calls)
|
|
vexx : 23.91s CPU 35.37s WALL ( 207 calls)
|
|
exxenergy : 2.96s CPU 3.96s WALL ( 7 calls)
|
|
|
|
PWSCF : 27.38s CPU 40.05s WALL
|
|
|
|
|
|
This run was terminated on: 17:40: 2 6Dec2016
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|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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